Computational and Theoretical Chemistry 
This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.
This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.Transport properties of Na-decorated borophene under CO/CO2 adsorption
Publication date: Available online 13 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Vali Arefi, Ashkan Horri, Mohammad Bagher Tavakoli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 14, 2021 Category: Chemistry Source Type: research
Ab initio study of the second positive system of N2 at high temperature
Publication date: Available online 13 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Chao Ni, Xinlu Cheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 14, 2021 Category: Chemistry Source Type: research
Anti-Ferromagnetic Semiconductor in Porous Boron Nitride (B6N6) sheet: First-Principles Investigation
Publication date: Available online 14 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Yusuf Zuntu Abdullahi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 14, 2021 Category: Chemistry Source Type: research
Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties
Publication date: Available online 14 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Sanja J. Armaković, Y. Sheena Mary, Y. Shyma Mary, Svetlana Pelemiš, Stevan Armaković (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 14, 2021 Category: Chemistry Source Type: research
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application
Publication date: Available online 12 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Rabia Saleem, Afifa Farhat, Rasheed Ahmad Khera, Peter Langer, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 13, 2021 Category: Chemistry Source Type: research
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
Publication date: Available online 13 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Md. Rakib Hossain, Md. Mehade Hasan, Siraj Ud Daula Shamim, Tahmina Ferdous, Md. Abul Hossain, Farid Ahmed (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 13, 2021 Category: Chemistry Source Type: research
THE STANDARD THERMOCHEMICAL PROPERTIES OF THE p-BENZYLPHENOL AND DIMETHYL PHTHALATE, AND THEIR TEMPERATURE DEPENDENCIES
Publication date: Available online 11 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Gregory A. Poskrebyshev (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 12, 2021 Category: Chemistry Source Type: research
Graph Entropies of Porous Graphene Using Topological indices
Publication date: Available online 8 January 2021Source: Computational and Theoretical ChemistryAuthor(s): M.C. Shanmukha, A. Usha, N.S. Basavarajappa, K.C. Shilpa (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 9, 2021 Category: Chemistry Source Type: research
Improvement of Mo-doping on Sulfur-Poisoning of Ni Catalyst: Activity and Selectivity to CO Methanation
Publication date: Available online 5 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Cuimei Zhi, Wen Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 6, 2021 Category: Chemistry Source Type: research
The vibronic absorption spectra and electronic states of proflavine in aqueous solution
Publication date: Available online 5 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Lyudmila O. Kostjukova, Svetlana V. Leontieva, Victor V. Kostjukov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 6, 2021 Category: Chemistry Source Type: research
Local potential energy density model (LPE): applications and limitations to quantify intra/intermolecular interactions
Publication date: Available online 5 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Caio L. Firme (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 6, 2021 Category: Chemistry Source Type: research
The Reaction of Dimethyl Sulfide with the Criegee Intermediates CH2OO and (CH3)2COO: Theoretical Investigations
Publication date: Available online 5 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Ghazal Sadat Sajadi, Vahid Saheb, S. Mohammad Ali Hosseini (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 6, 2021 Category: Chemistry Source Type: research
Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. theoretical study of structure, electronic properties and energy
Publication date: Available online 2 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Yurii A. Borisov, Sergey S. Kiselev (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 3, 2021 Category: Chemistry Source Type: research
Theoretical Studies of Group 10 Metal Gallylene complexes [TM(CO)3(GaX)]
Publication date: Available online 31 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Francisxavier Paularokiadoss, Thiruthuvadevaraj Antony Sandosh, Alagan Sekar, Thayalaraj Christopher Jeyakumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 31, 2020 Category: Chemistry Source Type: research
Molecular Machine Based on Rotaxane@Tricyclic Antidepressant Carrier: Theoretical Molecular Dynamic Simulation
Publication date: Available online 29 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Razieh Razavi, Sayed Ali Ahmadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 31, 2020 Category: Chemistry Source Type: research
